Conformational Analysis of Amphiphilic Molecules Incorporated in Hexagonal, Lamellar, and Reversed Hexagonal Aggregates of a Ternary System of Sodium Octanoate, 1-Decanol, and Water by the Rotational Isomeric State Scheme Combined with the Maximum Entropy Method

Suzuki, Akihiro; Miura, and Nobuyuki; Sasanuma, Yuji

doi:10.1021/la991115n

Cited by 9 publications

(14 citation statements)

References 37 publications

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“…For comparison, the p t values for the hexagonal and lamellar phases of system A are also plotted with dotted lines. 4 For the hexagonal phase, the p t versus n curves of octanoate in systems A and B overlap with each other; octanoate has almost the same conformations and average molecular shapes in both hexagonal aggregates. For the lamellar phase, however, octanoate in system B is more flexible than that in system A.…”

Section: Sodiummentioning

confidence: 88%

“…The method for the analysis was already described in detail. 4 Molecular axis systems for octanoate and 1-butanol are defined with respect to the headgroup using the Eulerian angles, φ, θ, and ψ, as illustrated in Figure 6 of ref 4. The RIS scheme, combined with the MaxEnt method, was used in the simulation.…”

Section: Sodiummentioning

confidence: 99%

“…Figure 2 shows a deuterium NMR spectrum observed from 1-decanol dissolved in a nematic liquid crystal, 4′methoxybenzylidene-4-n-butylaniline (MBBA). 4 As indicated in the figure, quadrupolar splittings (∆ν's) of the 1-, 2-, and 3-methylene groups were assigned by comparison with spectra of 1-decanol-1,1-d 2 , 1-decanol-2,2-d 2 , and 1-decanol-3,3-d 2 . The ∆ν values of chain molecules such as n-alkanes and ethers tend to decrease gradually from the central to terminal groups.…”

Section: Introductionmentioning

confidence: 99%

“…A ternary system of sodium octanoate, 1-decanol, and water (hereafter referred to as system A) forms hexagonal, lamellar, and reversed hexagonal liquid crystalline phases as well as isotropic micellar solutions (Figure a). − In our previous study on this ternary system, conformational and orientational characteristics of octanoate and 1-decanol in the hexagonal, lamellar, and reversed hexagonal aggregates have been investigated. The statistically averaged molecular shapes were reasonably correlated with the aggregate structures.…”

Section: Introductionmentioning

confidence: 99%

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Conformational Peculiarities of Alcohols Incorporated in Lyotropic and Thermotropic Liquid Crystals

et al. 2003

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Conformational characteristics of 1-butanol incorporated not only in hexagonal and lamellar aggregates formed by a lyotropic liquid crystal composed of sodium octanoate, 1-butanol, and water but also in a thermotropic liquid crystal, 4'-methoxybenzylidene-4-n-butylaniline (MBBA), have been investigated from 2H NMR quadrupolar splittings of the perdeuterated and partially deuterated compounds. In the lyotropic phases, 1-butanol shows strong trans preferences and renders itself extended, and octanoate decreases the trans fraction toward the methyl terminal to fill the inner space of the aggregate on behalf of 1-butanol. In MBBA, 1-butanol prefers globular conformations. This tendency was also indicated from the phase behaviors of 1-butanol/MBBA and 1-decanol/MBBA systems. In the nematic field, two successive C-C bonds of 1-butanol mostly adopt g+/-g+/- conformations, which are formed in the vicinity of the headgroup of 1-decanol in the lamella of the sodium octanoate/1-decanol/water system. A large degree ofconformational freedom near the hydroxyl group of alcohols, being shown by ab initio molecular orbital calculations at the Gaussian-2 level, permits them to change conformation for each environment.

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Section: Sodiummentioning

confidence: 88%

Section: Sodiummentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Conformational Peculiarities of Alcohols Incorporated in Lyotropic and Thermotropic Liquid Crystals

et al. 2003

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“…Thus, Q always reaches a unique maximum. , The f k ( T ) values are calculated according to the RIS scheme . If δ 2 is modified so as to be suitable for the experiment, this methodology is applicable to a variety of conformational analyses. − …”

Section: Referencesmentioning

confidence: 99%

Conformational Characteristics of Poly(ethylene sulfide) and Poly(ethylene oxide): Solvent Dependence of Attractive and Repulsive Gauche Effects

et al. 2002

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Conformational characteristics of poly(ethylene sulfide) (PES), poly(ethylene oxide) (PEO), and their oligomeric model compounds have been investigated by the rotational isomeric state (RIS) analysis of ab initio molecular orbital (MO) calculations, NMR vicinal coupling constants, characteristic ratios, and dipole moment ratios. Conformational energies of PES were determined from 1 H and 13 C NMR vicinal constants of its monomeric model compound, 1,2-bis(methylthio)ethane (BMTE), and ab initio MO calculations for BMTE at the B3LYP/6-311+G(3df,2p)//B3LYP/6-31G(d) and MP2/6-311+G-(3df,2p)//HF/6-31G(d) levels. By the NMR analysis, the firs-order interaction energies for the gauche states around the C-C and C-S bonds, designated as E σ and EF respectively, were evaluated as follows: in benzene, Eσ ) 0.41 kcal mol -1 and EF ) -0.74 kcal mol -1 ; in chloroform, Eσ ) 0.31 kcal mol -1 and EF ) -0.41 kcal mol -1 . The C-C and C-S bonds were shown to prefer the trans and gauche conformations, respectively. These tendencies are consistent with the MO calculations: B3LYP, Eσ ) 1.39 kcal mol -1 and EF ) -0.24 kcal mol -1 ; MP2, Eσ ) 0.89 kcal mol -1 and EF ) -0.41 kcal mol -1 . Inasmuch as the MO calculations represent gaseous BMTE, the conformational energies were indicated to have large solvent dependence. Ab initio MO calculations at the B3LYP/6-311+G(3df,2p)//B3LYP/6-31G(d) and MP2/6-311+G-(3df,2p)//HF/6-31G(d) levels and by the complete basis set (CBS-Q) method were carried out for 1,2dimethoxyethane (DME), a model compound of PEO. All of the MO calculations showed the presence of the (C-H)‚‚‚O attraction in the g ( gconformations for the C-C/C-O bond pairs. The MP2 calculations gave the first-order interaction energies (Eσ and EF) for the gauche states around the C-C and C-O bonds as 0.32 and 1.22 kcal mol -1 , respectively. The conformational energy Eω representing the (C-H)‚‚‚O interaction was evaluated as -1.12 kcal mol -1 . In the RIS scheme, bond conformations of PEO in 1,4-dioxane and dipole moment ratios of PEO in benzene were simultaneously simulated, and the conformational energies of PEO in nonpolar organic solvents were determined: Eσ ) -0.25, EF ) 1.17, and Eω ) -0.79 kcal mol -1 . Ours and Abe and Mark's data [Eσ ) -0.5, EF ) 0.9, and Eω ) 0.4 kcal mol -1 ,

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Stepwise Phase Transitions of Chain Molecules: Crystallization/Meltingvia a Nematic Liquid-Crystalline Phase

Abe

Furuya

Zhou

et al. 2005

Advances in Polymer Science

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Conformational Analysis of Amphiphilic Molecules Incorporated in Hexagonal, Lamellar, and Reversed Hexagonal Aggregates of a Ternary System of Sodium Octanoate, 1-Decanol, and Water by the Rotational Isomeric State Scheme Combined with the Maximum Entropy Method

Cited by 9 publications

References 37 publications

Conformational Peculiarities of Alcohols Incorporated in Lyotropic and Thermotropic Liquid Crystals

Conformational Peculiarities of Alcohols Incorporated in Lyotropic and Thermotropic Liquid Crystals

Conformational Characteristics of Poly(ethylene sulfide) and Poly(ethylene oxide): Solvent Dependence of Attractive and Repulsive Gauche Effects

Stepwise Phase Transitions of Chain Molecules: Crystallization/Meltingvia a Nematic Liquid-Crystalline Phase

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